GENERAL INFO

Title: 000291370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H30N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.04877523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 0.2284 6.5031 6.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8665 -134.7402 -189.8861 -0.0679 2.7726 -1.6874

JOB |

Energies

Energy Value Units
SCF Done: -1226.04877436 Eh
Zero-point correction 0.496927 Eh
Thermal correction to Energy 0.527916 Eh
Thermal correction to Enthalpy 0.528860 Eh
Thermal correction to Gibbs Free Energy 0.431669 Eh
Sum of electronic and zero-point Energies -1225.551847 Eh
Sum of electronic and thermal Energies -1225.520859 Eh
Sum of electronic and thermal Enthalpies -1225.519915 Eh
Sum of electronic and thermal Free Energies -1225.617105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 0.0233 -6.5152 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5549 -134.8561 -190.8149 0.0167 0.1001 0.0566

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